About N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide (PubChem CID 5481716) has the molecular formula C30H34ClN3O3S
and a molecular weight of 552.14 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide |
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| PubChem CID | 5481716 |
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| Molecular Formula | C30H34ClN3O3S |
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| Molecular Weight | 552.14 g/mol |
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| Exact Mass | 551.20 |
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| IUPAC Name | N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide |
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| SMILES | CN1C(=O)c2ccccc2C12CCN(CC[C@H](CN(C)S(=O)(=O)c1ccccc1)c1cccc(Cl)c1)CC2 |
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| InChI | InChI=1S/C30H34ClN3O3S/c1-32(38(36,37)26-11-4-3-5-12-26)22-24(23-9-8-10-25(31)21-23)15-18-34-19-16-30(17-20-34)28-14-7-6-13-27(28)29(35)33(30)2/h3-14,21,24H,15-20,22H2,1-2H3/t24-/m1/s1 |
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| InChIKey | WFIFDHURFZVODR-XMMPIXPASA-N |
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| XLogP | 5.21 |
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| TPSA | 60.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.14 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide (CID 5481716) is N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide is CN1C(=O)c2ccccc2C12CCN(CC[C@H](CN(C)S(=O)(=O)c1ccccc1)c1cccc(Cl)c1)CC2.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is WFIFDHURFZVODR-XMMPIXPASA-N. The full InChI is InChI=1S/C30H34ClN3O3S/c1-32(38(36,37)26-11-4-3-5-12-26)22-24(23-9-8-10-25(31)21-23)15-18-34-19-16-30(17-20-34)28-14-7-6-13-27(28)29(35)33(30)2/h3-14,21,24H,15-20,22H2,1-2H3/t24-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 552.14 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 5481716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).